[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid

C26H24ClN3O6S3 — CID 59721441

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid (PubChem CID 59721441) has the molecular formula C26H24ClN3O6S3 and a molecular weight of 606.15 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
• PubChem CID: 59721441
• Molecular Formula: C26H24ClN3O6S3
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.05
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2sccc2Cl)n1
• InChI: InChI=1S/C26H24ClN3O6S3/c1-36-26(32)19(13-16-5-3-2-4-6-16)24(31)28-21(14-17-7-9-18(10-8-17)30-39(33,34)35)22-15-38-25(29-22)23-20(27)11-12-37-23/h2-12,15,19,21,30H,13-14H2,1H3,(H,28,31)(H,33,34,35)/t19-,21-/m0/s1
• InChIKey: BELXMYIGRMJSNJ-FPOVZHCZSA-N
• XLogP: 5.17
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid (CID 59721441) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid is COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2sccc2Cl)n1.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid?

The InChIKey is BELXMYIGRMJSNJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H24ClN3O6S3/c1-36-26(32)19(13-16-5-3-2-4-6-16)24(31)28-21(14-17-7-9-18(10-8-17)30-39(33,34)35)22-15-38-25(29-22)23-20(27)11-12-37-23/h2-12,15,19,21,30H,13-14H2,1H3,(H,28,31)(H,33,34,35)/t19-,21-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 606.15 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 59721441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).